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A new tunneling path for reactions such as H+H_2→H_2+H

Marcus, R. A. and Coltrin, Michael E. (1977) A new tunneling path for reactions such as H+H_2→H_2+H. Journal of Chemical Physics, 67 (6). pp. 2609-2613. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120808-095605393

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Abstract

The standard tunneling path in transition state theory for reactions such as H+H_2→H_2+H has been the so‐called reaction path, namely the path of steepest ascent to the saddle point. This path is now known to give numerical results for the reaction probability which are in disagreement with the exact quantum mechanical ones by an order of magnitude at low tunneling energies. A new tunneling path corresponding to a line of vibrational endpoints is proposed. It is much shorter and is shown to give results in agreement with the quantum ones to within about a factor of two. A semiclassical basis for choosing this new path is given.


Item Type:Article
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http://dx.doi.org/10.1063/1.435172DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v67/i6/p2609_s1PublisherUNSPECIFIED
Additional Information:© 1977 American Institute of Physics. Received 20 May 1977. Online Publication Date: 26 August 2008. Supported by a grant from the National Science Foundation.
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Classification Code:PACS: 82.20.Db
Record Number:CaltechAUTHORS:20120808-095605393
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120808-095605393
Official Citation: A new tunneling path for reactions such as H+H2→H2+H R. A. Marcus and Michael E. Coltrin J. Chem. Phys. 67, 2609 (1977); http://dx.doi.org/10.1063/1.435172
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33010
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:08 Aug 2012 17:06
Last Modified:26 Dec 2012 15:53

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